butyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase编号: 647356
• 分子式: C15H27N3O5S
• 平均质量: 361.45698
• 单一同位素质量: 361.16714198
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)OCCCC)C1
• Canonical SMILES: CCCCOC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C15H27N3O5S/c1-4-5-8-23-15(20)18-7-6-17(14(19)9-16(2)3)12-10-24(21,22)11-13(12)18/h12-13H,4-11H2,1-3H3/t12-,13+/m1/s1
• InChIKey: YXIUSEUKVPUJID-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: butyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: butyl (4aS,7aR)-4-[2-(dimethylamino)acetyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: butyl (4aS*,7aR*)-4-(N,N-dimethylglycyl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5903074
• LogD (pH = 7.4): -0.9155256
• Log P: -0.8943427
• 摩尔折射率: 88.449 cm^3
• 极化性: 35.827614 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.78
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6